property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4921056346161055472847275
|
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| 2025-04-16T15:44:28
|
DS_0shp3qrqk9k9_0
| 1
|
VASP
|
DFT-PBE
| -1,314.904331
|
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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PO_1000373779309875825782329
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DS_0shp3qrqk9k9_0
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VASP
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DFT-PBE
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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Mo13V27W14
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Mo13V27W14
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A27B14C13
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data/MD/5165/MD_7964639482890510039065165.json
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data/MD/4825/MD_1155704785166962397464825.json
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PO_4908916837697320646060102
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| 2025-04-16T21:29:37
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DS_0shp3qrqk9k9_0
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VASP
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DFT-PBE
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Mo11Nb11Ta11V11W11
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MoNbTaVW
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ABCDE
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data/MD/5361/MD_2759175773273740219965361.json
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PO_4930844689401697600128992
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| 2025-04-17T17:45:49
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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[
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Nb2
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A
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| 1
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data/MD/8042/MD_3665156541636526551758042.json
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PO_4960062277866452439263642
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| 2025-04-16T18:43:09
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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CO_2466226346132465701964741
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PO_1004195444456442792323425
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DS_0shp3qrqk9k9_0
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VASP
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PO_1004957402244926496118057
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| 2025-04-16T15:09:29
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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PO_4963514432846176242555801
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| 2025-04-16T21:51:46
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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Ta32W22
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Ta16W11
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A16B11
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data/MD/5165/MD_7964639482890510039065165.json
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data/MD/7387/MD_1150024689564102965157387.json
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PO_4980561507436000413784877
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| 2025-04-16T21:37:22
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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PO_4436093991609037080784698
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DS_0shp3qrqk9k9_0
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VASP
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DFT-PBE
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| 2025-04-16T16:07:34
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
| -184.239682
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CO_3119511316677698572694273
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Mo4Nb4Ta4W4
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MoNbTaW
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ABCD
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data/MD/6654/MD_6267111443555237544966654.json
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PO_4990331764135133965286333
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| 2025-04-16T20:34:49
|
DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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[
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0
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| null | null | null | null | null | 0
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CO_1249258210824732403198509
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V2
|
V
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A
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|
[
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data/MD/5165/MD_7964639482890510039065165.json
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data/MD/7781/MD_9319549970378023349687781.json
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PO_1010829872660901650168630
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| 2025-04-17T17:56:16
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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Mo11V43
|
Mo11V43
|
A43B11
|
[
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[
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42,
42,
23
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/5165/MD_7964639482890510039065165.json
|
data/MD/7387/MD_1150024689564102965157387.json
| null |
{"configuration_type": "binary_alloys", "hash": "11500246895641029651573874059192165448132640136435773928629088148322484062500376688738698176888958412288984324969982811759240838852180177044023731836797642", "id": "MD_1150024689564102965157387"}
|
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|
End of preview. Expand
in Data Studio
Cite this dataset
Byggmästar, J., Nordlund, K., and Djurabekova, F. MoNbTaVW PRB2021. ColabFit, 2023. https://doi.org/10.60732/00dc545a
Cite this dataset
Byggmästar, J., Nordlund, K., and Djurabekova, F. MoNbTaVW PRB2021. ColabFit, 2023. https://doi.org/10.60732/00dc545aThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_0shp3qrqk9k9_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
MoNbTaVW PRB2021
Description
This dataset was originally designed to fit a GAP model for the Mo-Nb-Ta-V-W quinary system that was used to study segregation and defects in the body-centered-cubic refractory high-entropy alloy MoNbTaVW.
Dataset authors
Jesper Byggmästar, Kai Nordlund, Flyura Djurabekova
Publication
https://doi.org/10.1103/PhysRevB.104.104101
Original data link
https://doi.org/10.23729/1b845398-5291-4447-b417-1345acdd2eae
License
CC-BY-4.0
Number of unique molecular configurations
2329
Number of atoms
127913
Elements included
Mo, Nb, Ta, V, W
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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